TY - JOUR
T1 - Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides
AU - Kosar, Naveen
AU - Wajid, Sunaina
AU - Ayub, Khurshid
AU - Gilani, Mazhar Amjad
AU - Binti Zainal Arfan, Nur Hazimah
AU - Sheikh Abdul Hamid, Malai Haniti
AU - Imran, Muhammad
AU - Sheikh, Nadeem S.
AU - Mahmood, Tariq
N1 - Publisher Copyright:
© 2023 The Authors
PY - 2023/8
Y1 - 2023/8
N2 - The designing of new materials having outstanding nonlinear optical (NLO) response is much needed for use in latest optics. Herein, the geometric, electronic and NLO properties of alkali and alkaline earth metals doped C6O6Li6 (alk-C6O6Li6-alkearth, alkearth = Ca, Mg, Be and alk = K, Na, Li) electrides is studied via quantum chemical approach. The interaction energies (Eint) are examined to illustrate their thermodynamic stability. The strong interaction energy of -39.99 kcal mol-1 is observed for Ca–C6O6Li6–Li electride in comparison to others. Frontier molecular orbitals (FMOs) energy gap of considered complexes is changed due to the electronic density shifting between metals and C6O6Li6 surface, which notifies the semi conducting properties of these electrides. The FMOs isodensities and natural bond orbital (NBO) charge analysis are performed to justify charge transfer between dopants and complexant. UV–Visible study also confirmed the application of these electrides as deep ultra-violet laser devices. NLO response is studied through calculation of first hyperpolarizability (βo). The highest βo value of 1.68 × 105 au is calculated for Mg–C6O6Li6–K electride. NLO response is further rationalized by three- and two-level models approach.
AB - The designing of new materials having outstanding nonlinear optical (NLO) response is much needed for use in latest optics. Herein, the geometric, electronic and NLO properties of alkali and alkaline earth metals doped C6O6Li6 (alk-C6O6Li6-alkearth, alkearth = Ca, Mg, Be and alk = K, Na, Li) electrides is studied via quantum chemical approach. The interaction energies (Eint) are examined to illustrate their thermodynamic stability. The strong interaction energy of -39.99 kcal mol-1 is observed for Ca–C6O6Li6–Li electride in comparison to others. Frontier molecular orbitals (FMOs) energy gap of considered complexes is changed due to the electronic density shifting between metals and C6O6Li6 surface, which notifies the semi conducting properties of these electrides. The FMOs isodensities and natural bond orbital (NBO) charge analysis are performed to justify charge transfer between dopants and complexant. UV–Visible study also confirmed the application of these electrides as deep ultra-violet laser devices. NLO response is studied through calculation of first hyperpolarizability (βo). The highest βo value of 1.68 × 105 au is calculated for Mg–C6O6Li6–K electride. NLO response is further rationalized by three- and two-level models approach.
KW - DFT
KW - Electride
KW - First hyperpolarizability
KW - Nonlinear optics
KW - Three-level model
UR - https://www.scopus.com/pages/publications/85166283874
U2 - 10.1016/j.heliyon.2023.e18264
DO - 10.1016/j.heliyon.2023.e18264
M3 - Article
AN - SCOPUS:85166283874
SN - 2405-8440
VL - 9
JO - Heliyon
JF - Heliyon
IS - 8
M1 - e18264
ER -